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NCID-ZINC04984371

 MMsINC code: MMs02424282
Type: Neutral
Formula: C24H20N2O10
SMILES:   O(C(=O)C)C1C(O)(C)C(OC(=O)C)c2n(c3c(c2C1OC(=O)C)C(=O)c1c(C3=
O)c(O)ccc1)C#N
InChI:   InChI=1/C24H20N2O10/c1-9(27)34-21-16-15-17(20(32)14-12(19(15)31)6-5-7-13(14)30)26(8-25)18(16)22(35-10(2)28)24(4,33)23(21)36-11(3)29/h5-7,21-23,30,33H,1-4H3/t21-,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.428 g/mol  logS: -4.06667  SlogP: 1.39398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132664  Sterimol/B1: 2.43402  Sterimol/B2: 3.5733  Sterimol/B3: 5.58732
  Sterimol/B4: 11.3405  Sterimol/L: 16.1152 
 
 Surface and Volume Properties
  Accessible surface: 681.395  Positive charged surface: 386.14  Negative charged surface: 295.255  Volume: 420.75
  Hydrophobic surface: 420.05  Hydrophilic surface: 261.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.